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BioLiP

PDB CCD ID: IXR
Number of entries in BioLiP: 2
Chemical formula: C19 H13 N3 O3 S
InChI: InChI=1S/C19H13N3O3S/c23-16(21-19-20-10-11-26-19)15(12-6-2-1-3-7-12)22-17(24)13-8-4-5-9-14(13)18(22)25/h1-11,15H,(H,20,21,23)/t15-/m1/s1
InChIKey: KTWHIWPHOSEMPP-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(C(=O)Nc2nccs2)N3C(=O)c4ccccc4C3=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H](C(=O)Nc2nccs2)N3C(=O)c4ccccc4C3=O
CACTVS 3.385O=C(Nc1sccn1)[C@H](N2C(=O)c3ccccc3C2=O)c4ccccc4
CACTVS 3.385O=C(Nc1sccn1)[CH](N2C(=O)c3ccccc3C2=O)c4ccccc4
ACDLabs 12.01O=C(Nc1nccs1)C(c1ccccc1)N1C(=O)c2ccccc2C1=O
Name:(2R)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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